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	hartrees
Energy at 0K	-168.631747
Energy at 298.15K	-168.632629
HF Energy	-168.631747
Nuclear repulsion energy	57.705410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3524	113.22
2	A'	2361	2265	105.02
3	A'	1251	1200	107.42
4	A'	1093	1049	64.24
5	A'	432	414	14.61
6	A"	487	467	1.89

Atom	x (Å)	y (Å)
N1	-0.179	1.333
C2	0.000	0.180
O3	0.037	-1.122
H4	0.957	-1.439

	N1	C2	O3	H4
N1		1.1663	2.4641	2.9956
C2	1.1663		1.3027	1.8811
O3	2.4641	1.3027		0.9734
H4	2.9956	1.8811	0.9734

Number	Element	Mulliken
1	N	-0.411
2	C	0.500
3	O	-0.551
4	H	0.461

All results from a given calculation for HOCN (cyanic acid)

using model chemistry: TPSSh/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.586	-3.574	0.000	3.910
CHELPG
AIM
ESP

	x	y	z
x	1.689	-0.125	0.000
y	-0.125	4.172	0.000
z	0.000	0.000	1.405

<r²>	36.294
(<r²>)^1/2	6.024